3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline

C12H9BrF3N3O — CID 107335870

IUPAC3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2ccncn2)cc1Br
InChIInChI=1S/C12H9BrF3N3O/c13-10-5-8(1-2-11(10)20-12(14,15)16)18-6-9-3-4-17-7-19-9/h1-5,7,18H,6H2
InChIKeyFEYRYFWLKNYATB-UHFFFAOYSA-N
MW348.12 g/mol
LogP3.75
Rot. Bonds4

About 3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline

3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline (PubChem CID 107335870) has the molecular formula C12H9BrF3N3O and a molecular weight of 348.12 g/mol. Its IUPAC name is 3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline
PubChem CID107335870
Molecular FormulaC12H9BrF3N3O
Molecular Weight348.12 g/mol
Exact Mass346.99
IUPAC Name3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2ccncn2)cc1Br
InChIInChI=1S/C12H9BrF3N3O/c13-10-5-8(1-2-11(10)20-12(14,15)16)18-6-9-3-4-17-7-19-9/h1-5,7,18H,6H2
InChIKeyFEYRYFWLKNYATB-UHFFFAOYSA-N
XLogP3.75
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335847
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097
3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335896
3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336102
3-bromo-N-[(5-bromothiophen-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335863
3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107914944
3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336003
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline
CID 107336219
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline (CID 107335870) is 3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCc2ccncn2)cc1Br.
What is the InChIKey of 3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline?
The InChIKey is FEYRYFWLKNYATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O/c13-10-5-8(1-2-11(10)20-12(14,15)16)18-6-9-3-4-17-7-19-9/h1-5,7,18H,6H2.
What are the key properties of 3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline?
3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline has a molecular weight of 348.12 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107335870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).